Chemical Graph Theory
Chemical Graph Theory
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DOI：
10.1201/9781315139111
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发表时间：
1992-02
期刊：
影响因子：
--
通讯作者：
N. Trinajstic
中科院分区：
文献类型：
--
作者：
N. Trinajstic
导论.图论原理。图的定义。同构图与图的自同构。图中的步、迹、路、距离和效价。子图正则图。树平面图。柯尼斯堡桥问题和欧拉图的故事。哈密顿图线图。图的顶点着色化学图形。化学图的概念分子拓扑学Huckel图多六角形和苯型图。加权图。图论矩阵。邻接矩阵。距离矩阵图的多项式。特征多项式的定义。计算特征多项式的Sachs方法。几类简单图的特征多项式。计算特征多项式的Le Verrier-Faddeev-Frame方法Hueckel理论的拓扑方面休克尔理论的要素Huckel理论与图谱理论的同构。Huckel光谱共轭体系中的电荷密度和键级。休克尔理论中的双色问题线性多烯的本征值。环烯的本征值。Moebius Annulenes的特征值单循环系统的一个分类方案。总p电子能量。拓扑共振能休克尔共振能量杜瓦共振能量拓扑共振能的概念。非循环多项式的计算。TRE模型的应用。克库勒价结构的计数。凯库勒原子价结构在化学中的作用。Kekule系统的识别凯库勒结构的计数方法。Kekule结构宇称的概念。共轭模型。共轭电路的概念。p-共振能量表达式。参数的选择。计算程序。共轭电路模型的应用。共轭电路的奇偶性。拓扑指数。拓扑指数的定义三维Wiener数异构体计数。Cayley生成函数Henze-Blair方法Polya枚举法基于N元组码的枚举方法。
INTRODUCTION. ELEMENTS OF GRAPH THEORY. The Definition of a Graph. Isomorphic Graphs and Graph Automorphism. Walks, Trails, Paths, Distances and Valencies in Graphs. Subgraphs. Regular Graphs. Trees. Planar Graphs. The Story of the Koenigsberg Bridge Problem and Eulerian Graphs. Hamiltonian Graphs. Line Graphs. Vertex Coloring of a Graph. CHEMICAL GRAPHS. The Concept of a Chemical Graph. Molecular Topology. Huckel Graphs. Polyhexes and Benzenoid Graphs. Weighted Graphs. GRAPH-THEORETICAL MATRICES. The Adjacency Matrix. The Distance Matrix. THE CHARACTERISTIC POLYNOMIAL OF A GRAPH. The Definition of the Characteristic Polynomial. The Method of Sachs for Computing the Characteristic Polynomial. The Characteristic Polynomials of Some Classes of Simple Graphs. The Le Verrier-Faddeev-Frame Method for Computing the Characteristic Polynomial. TOPOLOGICAL ASPECTS OF HUECKEL THEORY. Elements of Huckel Theory. Isomorphism of Huckel Theory and Graph Spectral Theory. The Huckel Spectrum. Charge Densities and Bond Orders in Conjugated Systems. The Two-Color Problem in Huckel Theory. Eigenvalues of Linear Polyenes. Eigenvalues of Annulenes. Eigenvalues of Moebius Annulenes. A Classification Scheme for Monocyclic Systems. Total p-Electron Energy. TOPOLOGICAL RESONANCE ENERGY. Huckel Resonance Energy. Dewar Resonance Energy. The Concept of Topological Resonance Energy. Computation of the Acyclic Polynomial. Applications of the TRE Model. ENUMERATION OF KEKULE VALENCE STRUCTURES. The Role of Kekule Valence Structures in Chemistry. The Identification of Kekule Systems. Methods for the Enumeration of Kekule Structures. The Concept of Parity of Kekule Structures. THE CONJUGATED-CIRCUIT MODEL. The Concept of Conjugated Circuits. The p-Resonance Energy Expression. Selection of the Parameters. Computational Procedure. Applications of the Conjugated-Circuit Model. Parity of Conjugated Circuits. TOPOLOGICAL INDICES. Definitions of Topological Indices. The Three-Dimensional Wiener Number. ISOMER ENUMERATION. The Cayley Generation Functions. The Henze-Blair Approach. The Polya Enumeration Method. The Enumeration Method Based on the N-Tuple Code.